CID 3041231

Brn 0846209

Structural Information

Molecular Formula
C17H17N3O4
SMILES
CC1=C(C2=C(N1)N(C(=O)N(C2=O)C)C3=CC=CC=C3)CC(=O)OC
InChI
InChI=1S/C17H17N3O4/c1-10-12(9-13(21)24-3)14-15(18-10)20(11-7-5-4-6-8-11)17(23)19(2)16(14)22/h4-8,18H,9H2,1-3H3
InChIKey
STXGYJKIXMTODP-UHFFFAOYSA-N
Compound name
methyl 2-(3,6-dimethyl-2,4-dioxo-1-phenyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.12192 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.12920 174.6
[M+Na]+ 350.11114 187.1
[M-H]- 326.11464 179.0
[M+NH4]+ 345.15574 187.5
[M+K]+ 366.08508 181.7
[M+H-H2O]+ 310.11918 165.9
[M+HCOO]- 372.12012 194.5
[M+CH3COO]- 386.13577 207.7
[M+Na-2H]- 348.09659 176.4
[M]+ 327.12137 180.6
[M]- 327.12247 180.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.